(5-bromo-3-pyridinyl)-phenylmethanone

C12H8BrNO — CID 796643

IUPAC(5-bromo-3-pyridinyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C12H8BrNO/c13-11-6-10(7-14-8-11)12(15)9-4-2-1-3-5-9/h1-8H
InChIKeyJBMAMZKKOFXEDT-UHFFFAOYSA-N
MW262.11 g/mol
LogP3.08
Rot. Bonds2

About (5-bromo-3-pyridinyl)-phenylmethanone

(5-bromo-3-pyridinyl)-phenylmethanone (PubChem CID 796643) has the molecular formula C12H8BrNO and a molecular weight of 262.11 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-phenylmethanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-phenylmethanone
PubChem CID796643
Molecular FormulaC12H8BrNO
Molecular Weight262.11 g/mol
Exact Mass260.98
IUPAC Name(5-bromo-3-pyridinyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C12H8BrNO/c13-11-6-10(7-14-8-11)12(15)9-4-2-1-3-5-9/h1-8H
InChIKeyJBMAMZKKOFXEDT-UHFFFAOYSA-N
XLogP3.08
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-phenylmethanone?
The IUPAC name of (5-bromo-3-pyridinyl)-phenylmethanone (CID 796643) is (5-bromo-3-pyridinyl)-phenylmethanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-phenylmethanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-phenylmethanone is O=C(c1ccccc1)c1cncc(Br)c1.
What is the InChIKey of (5-bromo-3-pyridinyl)-phenylmethanone?
The InChIKey is JBMAMZKKOFXEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO/c13-11-6-10(7-14-8-11)12(15)9-4-2-1-3-5-9/h1-8H.
What are the key properties of (5-bromo-3-pyridinyl)-phenylmethanone?
(5-bromo-3-pyridinyl)-phenylmethanone has a molecular weight of 262.11 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-phenylmethanone is sourced from PubChem (CID 796643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).